6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile

C20H22N4O — CID 95549187

IUPAC6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2cccc(C#N)n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N4O/c1-2-18-15-23(19-10-6-9-17(13-21)22-19)12-11-20(25)24(18)14-16-7-4-3-5-8-16/h3-10,18H,2,11-12,14-15H2,1H3/t18-/m1/s1
InChIKeyMOMISEJHYHQMMJ-GOSISDBHSA-N
MW334.42 g/mol
LogP2.97
Rot. Bonds4

About 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile

6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile (PubChem CID 95549187) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile
PubChem CID95549187
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2cccc(C#N)n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N4O/c1-2-18-15-23(19-10-6-9-17(13-21)22-19)12-11-20(25)24(18)14-16-7-4-3-5-8-16/h3-10,18H,2,11-12,14-15H2,1H3/t18-/m1/s1
InChIKeyMOMISEJHYHQMMJ-GOSISDBHSA-N
XLogP2.97
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 56880544
6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 56863136
(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one
CID 95562945
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961
(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one
CID 95543260
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95552289
(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95550892
(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 95524879
4-benzyl-3-ethyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 56878361
4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
CID 56868757
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile (CID 95549187) is 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile is CC[C@@H]1CN(c2cccc(C#N)n2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
The InChIKey is MOMISEJHYHQMMJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-18-15-23(19-10-6-9-17(13-21)22-19)12-11-20(25)24(18)14-16-7-4-3-5-8-16/h3-10,18H,2,11-12,14-15H2,1H3/t18-/m1/s1.
What are the key properties of 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile?
6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile has a molecular weight of 334.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 95549187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).